Gamess/Linux Cheat Sheet

A Software › Linux cheat sheet in English by [deleted]

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Linux commands

`cd`	Change directory
`mkdir`	Create directory
`rmdir`	Remove directory
`rm`	Remove file
`cp`	Copy file
`ls`	List of content of current directory

Exemple: cp he.inp he3216.inp
This will copy the file he.inp and rename the copy as he3216.inp

The studied atom/molecule

Multiplicity (n number of umpaired electron)	n+1(n number of umpaired electron)
Charge	+/-/0

Run gamess

`he.inp`	name of the input script
`he.out`	name of the output script
`rungms`	run gamess

Exemple : rungms he>he.out
Will run gamess with the script he.inp, and give you the output in the file he.out

Output file

How to see if my calculation worked?

Look density converged in the output file

Where to see the final energy (HF) ?

Right after the message density converged the Hartree Fock energy calculation is provided FINAL RHF ENERGY IS=

Where to see the final energy (MP2/CCSD) ?

Look for a message E(MP2/CCSD)=

How to see the number of basis fonction?

Beginning of the output script there is a recap of the input script, and search for Nb of cartesian basis fonction=

RHF final energy is always provided even if you don't do HF calculation.

Input in $BASIS

STO-nG	`GBASIS=STO`	`NGAUSS=n`
n-21G	`GBASIS=N21`	`NGAUSS=n`
n-31G	`GBASIS=N31`	`NGAUSS=n`
n-311G	`GBASIS=N311`	`NGAUSS=n`
cc-PVnZ	`GBASIS=CCn`	`ISPHERE=1` in `$CONTROL`
x shell polarisation function	`NxFUNC=number of set`	x=p, d, f
Semi empirical methods	`GBASIS=MNDO`
	`GBASIS=AM1`
	`GBASIS=PM3`

Exemple:
Calculation with 6-31G Basis set for He
GBASIS=N31 NGAUSS=6 NPFUNC=1
Calculation with 6-31G* Basis set for He
GBASIS=N31 NGAUSS=6 NPFUNC=2
Use P because He is full on s, not on p

Input in $DATA

1. title/details
2. symmetry point group, usualy C1
3. empty line, unless symmetry different than C1
4. Atomic coordinates

COORDS=CART
atome name / nuclear charge / X / Y / Z
H 1 0.0 0.0 0.0
C 6 1.1 0.0 0.0

COORDS=ZMT
atom / I / distance / J / angle / K / torsion
H 1 1.1 2 125.0 3 180.0

COORDS=ZMTMPC
atom / distance / 1 / angle / 1 / torsion / I / J / K
H 1.1 1 125.0 1 180.0 1 2 3

For COORDS=ZMT and COORDS=ZMTMPC , only put the required data !
Atom 1 : only name
Atome 2 : name + distance
Atome 3 : name + distance + angle
Atome 4 and + : all data

Input in $CONTRL

Method/Wave function choice	Close Shell System	`SCFTYP=RHF` default
	Open Shell System	`SCFTYP= UHF`
		`SCFTYP= ROHF`
		`SCFTYP=GVB`
		`SCFTYP= MCSCF`
Electron correlation method	Mollera-Plesseta MPn	`MPLEVL=n`
	DFT	`DFTTYP= word`
	coupled-cluster CC	`CCTYP= word`
	configuration interaction CI	`CITYP= word`
	valence bond VB	`VBTYP= word`
	TDDFT	`TDDFT= word`
Other	Charge n of molecule	`ICHARG=n`
	Multiplicity n of molecule	`MULT=n`
	Format of geometry in `$DATA`	`COORDS= word`

DFT method's words: VWN/BP86/BLYP...
CC method's words: CCD/CCSD/CCSD(T)...
Words for coordinates: CART/ZMT/ZMTMPC

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